N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 514401
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H24N6O/c1-20(2,3)17(13-26-10-9-21-14-26)25-18(27)15-11-22-19(23-12-15)24-16-7-5-4-6-8-16/h4-12,14,17H,13H2,1-3H3,(H,25,27)(H,22,23,24)
• InChIKey: YQZDDSLPROXTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.765083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3003094
• LogD (pH = 7.4): 2.764684
• Log P: 2.8317616
• 摩尔折射率: 104.8826 cm^3
• 极化性: 39.564156 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7